ChemSpider 2D Image | 1-[(2-Ethyl-6-hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3-methoxyphenyl)methyl]-4-piperidinecarboxamide | C20H25N5O3S

1-[(2-Ethyl-6-hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3-methoxyphenyl)methyl]-4-piperidinecarboxamide

  • Molecular FormulaC20H25N5O3S
  • Average mass415.509 Da
  • Monoisotopic mass415.167816 Da
  • ChemSpider ID18434661

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(2-Ethyl-6-hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3-methoxyphenyl)methyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(2-Ethyl-6-hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3-methoxyphenyl)methyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(2-Éthyl-6-hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3-méthoxyphényl)méthyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(2-ethyl-6-hydroxythiazolo[3,2-b][1,2,4]triazol-5-yl)(3-methoxyphenyl)methyl]- [ACD/Index Name]
1-((2-ethyl-6-hydroxythiazolo[3,2-b][1,2,4]triazol-5-yl)(3-methoxyphenyl)methyl)piperidine-4-carboxamide
1-({2-ethyl-6-hydroxy-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl}(3-methoxyphenyl)methyl)piperidine-4-carboxamide
887219-14-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.717
Molar Refractivity: 111.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.20
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.48
Polar Surface Area: 134 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 281.9±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-016  (Modified Grain method)
    Subcooled liquid VP: 3.53E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.388
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11129 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -22.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8570
   Biowin2 (Non-Linear Model)     :   0.7876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8953  (months      )
   Biowin4 (Primary Survey Model) :   3.2140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1632
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6181
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.71E-011 Pa (3.53E-013 mm Hg)
  Log Koa (Koawin est  ): 25.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E+004 
       Octanol/air (Koa) model:  1.3E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.2530 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.765E+006
      Log Koc:  6.247 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.479 (BCF = 30.15)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.825E+021  hours   (1.594E+020 days)
    Half-Life from Model Lake : 4.173E+022  hours   (1.739E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.22e-012       1.06         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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